Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7ME8YQH3TG
EPA CompTox DTXSID9048196

Structure

InChI Key GNXBFFHXJDZGEK-UHFFFAOYSA-N
Smiles CC(C)(C)c1ccc(S)cc1
InChI
InChI=1S/C10H14S/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14S1
Molecular Weight 166.08
AlogP 3.27
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 2396-68-1
NORMAN SUSDAT
FDA SRS 7ME8YQH3TG
PubChem 75454
ChemSpider 67984.0